Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200386/Gau-31137.inp" -scrdir="/scratch/webmo-13362/200386/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31138. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Formaldehyde ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.09 B2 1.09 B3 1.275 A1 120. A2 120. D1 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.275 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.090000 3 1 0 0.943968 0.000000 -0.545000 4 8 0 -1.104182 0.000000 -0.637500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.090000 0.000000 3 H 1.090000 1.887935 0.000000 4 O 1.275000 2.050238 2.050238 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.569375 2 1 0 0.000000 0.943968 -1.114375 3 1 0 0.000000 -0.943968 -1.114375 4 8 0 0.000000 0.000000 0.705625 --------------------------------------------------------------------- Rotational constants (GHZ): 281.3764836 35.6028168 31.6039419 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.1577483169 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.08D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.493778926 A.U. after 13 cycles NFock= 13 Conv=0.56D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16878 -10.29217 -1.02298 -0.64817 -0.49614 Alpha occ. eigenvalues -- -0.43592 -0.37650 -0.26874 Alpha virt. eigenvalues -- -0.05896 0.10223 0.17804 0.20694 0.51235 Alpha virt. eigenvalues -- 0.57732 0.63557 0.64122 0.83043 0.85489 Alpha virt. eigenvalues -- 0.89865 0.96013 1.06004 1.35654 1.48248 Alpha virt. eigenvalues -- 1.52500 1.71896 1.83718 1.90814 2.09600 Alpha virt. eigenvalues -- 2.21062 2.47319 2.57742 2.84397 3.63771 Alpha virt. eigenvalues -- 4.05975 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.761220 0.333163 0.333163 0.505950 2 H 0.333163 0.656369 -0.082182 -0.051197 3 H 0.333163 -0.082182 0.656369 -0.051197 4 O 0.505950 -0.051197 -0.051197 7.950642 Mulliken charges: 1 1 C 0.066504 2 H 0.143847 3 H 0.143847 4 O -0.354197 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354197 4 O -0.354197 Electronic spatial extent (au): = 62.1474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4646 Tot= 2.4646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5296 YY= -11.3055 ZZ= -11.7906 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0123 YY= 0.2364 ZZ= -0.2487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8532 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8556 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3841 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.4275 YYYY= -17.1667 ZZZZ= -46.1420 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6910 XXZZ= -9.2406 YYZZ= -10.1022 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.015774831686D+01 E-N=-3.286794112701D+02 KE= 1.133193590133D+02 Symmetry A1 KE= 1.029694321459D+02 Symmetry A2 KE= 6.955078817630D-35 Symmetry B1 KE= 3.578494505654D+00 Symmetry B2 KE= 6.771432361738D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.087592070 0.000000000 -0.050571305 2 1 0.003914349 0.000000000 0.007390347 3 1 0.008357403 0.000000000 -0.000305248 4 8 0.075320318 0.000000000 0.043486206 ------------------------------------------------------------------- Cartesian Forces: Max 0.087592070 RMS 0.038658663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086972412 RMS 0.033202353 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34813 R2 0.00000 0.34813 R3 0.00000 0.00000 0.74643 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.03345 ITU= 0 Eigenvalues --- 0.03345 0.16000 0.16000 0.34813 0.34813 Eigenvalues --- 0.74643 RFO step: Lambda=-1.05512070D-02 EMin= 3.34529067D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03154985 RMS(Int)= 0.00019883 Iteration 2 RMS(Cart)= 0.00021373 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 0.00739 0.00000 0.02060 0.02060 2.08041 R2 2.05980 0.00739 0.00000 0.02060 0.02060 2.08041 R3 2.40940 -0.08697 0.00000 -0.11489 -0.11489 2.29451 A1 2.09440 -0.00538 0.00000 -0.03152 -0.03152 2.06288 A2 2.09440 0.00269 0.00000 0.01576 0.01576 2.11015 A3 2.09440 0.00269 0.00000 0.01576 0.01576 2.11015 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.086972 0.000450 NO RMS Force 0.033202 0.000300 NO Maximum Displacement 0.057927 0.001800 NO RMS Displacement 0.031532 0.001200 NO Predicted change in Energy=-5.357584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022000 0.000000 -0.012702 2 1 0 -0.004652 0.000000 1.088065 3 1 0 0.939966 0.000000 -0.548061 4 8 0 -1.073529 0.000000 -0.619802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.100903 0.000000 3 H 1.100903 1.889236 0.000000 4 O 1.214201 2.014772 2.014772 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.536425 2 1 0 0.000000 0.944618 -1.101832 3 1 0 0.000000 -0.944618 -1.101832 4 8 0 0.000000 0.000000 0.677776 --------------------------------------------------------------------- Rotational constants (GHZ): 280.9891266 38.6108239 33.9462559 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1701062545 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.82D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/200386/Gau-31138.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.500095097 A.U. after 12 cycles NFock= 12 Conv=0.52D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017963945 0.000000000 -0.010371488 2 1 0.004378771 0.000000000 0.004515558 3 1 0.006099974 0.000000000 0.001534348 4 8 0.007485200 0.000000000 0.004321582 ------------------------------------------------------------------- Cartesian Forces: Max 0.017963945 RMS 0.006976766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008643164 RMS 0.004931776 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.32D-03 DEPred=-5.36D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7397D-01 Trust test= 1.18D+00 RLast= 1.25D-01 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.34404 R2 -0.00409 0.34404 R3 0.03503 0.03503 0.71357 A1 0.00367 0.00367 -0.04679 0.15759 A2 -0.00183 -0.00183 0.02340 0.00120 0.15940 A3 -0.00183 -0.00183 0.02340 0.00120 -0.00060 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15940 D1 0.00000 0.03345 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.14986 0.16000 0.33450 0.34813 Eigenvalues --- 0.72555 RFO step: Lambda=-3.82904766D-04 EMin= 3.34529067D-02 Quartic linear search produced a step of 0.12996. Iteration 1 RMS(Cart)= 0.01467824 RMS(Int)= 0.00025039 Iteration 2 RMS(Cart)= 0.00026496 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.17D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08041 0.00458 0.00268 0.01182 0.01450 2.09490 R2 2.08041 0.00458 0.00268 0.01182 0.01450 2.09490 R3 2.29451 -0.00864 -0.01493 0.00045 -0.01448 2.28003 A1 2.06288 -0.00597 -0.00410 -0.03535 -0.03945 2.02343 A2 2.11015 0.00299 0.00205 0.01768 0.01972 2.12988 A3 2.11015 0.00299 0.00205 0.01768 0.01972 2.12988 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008643 0.000450 NO RMS Force 0.004932 0.000300 NO Maximum Displacement 0.021619 0.001800 NO RMS Displacement 0.014775 0.001200 NO Predicted change in Energy=-3.438495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033440 0.000000 -0.019307 2 1 0 0.005886 0.000000 1.088570 3 1 0 0.945672 0.000000 -0.539187 4 8 0 -1.078333 0.000000 -0.622576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.108574 0.000000 3 H 1.108574 1.879572 0.000000 4 O 1.206539 2.025723 2.025723 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.529770 2 1 0 0.000000 0.939786 -1.117766 3 1 0 0.000000 -0.939786 -1.117766 4 8 0 0.000000 0.000000 0.676769 --------------------------------------------------------------------- Rotational constants (GHZ): 283.8861477 38.7301254 34.0805689 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2417712827 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.80D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/200386/Gau-31138.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -114.500455304 A.U. after 11 cycles NFock= 11 Conv=0.90D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001790194 0.000000000 -0.001033569 2 1 0.001142394 0.000000000 0.000905106 3 1 0.001355042 0.000000000 0.000536789 4 8 -0.000707242 0.000000000 -0.000408326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790194 RMS 0.000875050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001549621 RMS 0.000930069 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.60D-04 DEPred=-3.44D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 6.2894D-01 1.6333D-01 Trust test= 1.05D+00 RLast= 5.44D-02 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33757 R2 -0.01055 0.33757 R3 0.02102 0.02102 0.83970 A1 0.01347 0.01347 -0.03531 0.14334 A2 -0.00674 -0.00674 0.01766 0.00833 0.15583 A3 -0.00674 -0.00674 0.01766 0.00833 -0.00417 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15583 D1 0.00000 0.03345 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03345 0.12916 0.16000 0.32867 0.34813 Eigenvalues --- 0.84389 RFO step: Lambda=-1.22753076D-05 EMin= 3.34529067D-02 Quartic linear search produced a step of 0.21027. Iteration 1 RMS(Cart)= 0.00516229 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.23D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09490 0.00095 0.00305 0.00057 0.00361 2.09852 R2 2.09490 0.00095 0.00305 0.00057 0.00361 2.09852 R3 2.28003 0.00082 -0.00304 0.00308 0.00004 2.28007 A1 2.02343 -0.00155 -0.00829 -0.00377 -0.01207 2.01136 A2 2.12988 0.00077 0.00415 0.00189 0.00603 2.13591 A3 2.12988 0.00077 0.00415 0.00189 0.00603 2.13591 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.007319 0.001800 NO RMS Displacement 0.005171 0.001200 NO Predicted change in Energy=-1.762719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036330 0.000000 -0.020975 2 1 0 0.009760 0.000000 1.088555 3 1 0 0.947596 0.000000 -0.535826 4 8 0 -1.081240 0.000000 -0.624254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110487 0.000000 3 H 1.110487 1.875673 0.000000 4 O 1.206559 2.030763 2.030763 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.528944 2 1 0 0.000000 0.937837 -1.123624 3 1 0 0.000000 -0.937837 -1.123624 4 8 0 0.000000 0.000000 0.677614 --------------------------------------------------------------------- Rotational constants (GHZ): 285.0675202 38.6336852 34.0227613 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2217699962 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.81D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/200386/Gau-31138.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -114.500472604 A.U. after 8 cycles NFock= 8 Conv=0.47D-09 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094163 0.000000000 -0.000054365 2 1 -0.000003937 0.000000000 -0.000033547 3 1 -0.000031021 0.000000000 0.000013364 4 8 0.000129121 0.000000000 0.000074548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129121 RMS 0.000055025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149096 RMS 0.000059182 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-05 DEPred=-1.76D-05 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 6.2894D-01 4.6914D-02 Trust test= 9.81D-01 RLast= 1.56D-02 DXMaxT set to 3.74D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33926 R2 -0.00887 0.33926 R3 0.02709 0.02709 0.77539 A1 0.01196 0.01196 -0.04093 0.14383 A2 -0.00598 -0.00598 0.02046 0.00808 0.15596 A3 -0.00598 -0.00598 0.02046 0.00808 -0.00404 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15596 D1 0.00000 0.03345 ITU= 1 1 1 0 Eigenvalues --- 0.03345 0.12905 0.16000 0.33022 0.34813 Eigenvalues --- 0.78226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.85205996D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99110 0.00890 Iteration 1 RMS(Cart)= 0.00008160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09852 -0.00003 -0.00003 -0.00005 -0.00009 2.09843 R2 2.09852 -0.00003 -0.00003 -0.00005 -0.00009 2.09843 R3 2.28007 -0.00015 0.00000 -0.00019 -0.00019 2.27988 A1 2.01136 0.00000 0.00011 -0.00012 -0.00002 2.01135 A2 2.13591 0.00000 -0.00005 0.00006 0.00001 2.13592 A3 2.13591 0.00000 -0.00005 0.00006 0.00001 2.13592 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.682520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2066 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 115.2426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3787 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3787 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036330 0.000000 -0.020975 2 1 0 0.009760 0.000000 1.088555 3 1 0 0.947596 0.000000 -0.535826 4 8 0 -1.081240 0.000000 -0.624254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110487 0.000000 3 H 1.110487 1.875673 0.000000 4 O 1.206559 2.030763 2.030763 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.528944 2 1 0 0.000000 0.937837 -1.123624 3 1 0 0.000000 -0.937837 -1.123624 4 8 0 0.000000 0.000000 0.677614 --------------------------------------------------------------------- Rotational constants (GHZ): 285.0675202 38.6336852 34.0227613 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16977 -10.28910 -1.06082 -0.63755 -0.49531 Alpha occ. eigenvalues -- -0.44955 -0.39918 -0.26850 Alpha virt. eigenvalues -- -0.04213 0.10123 0.18201 0.21874 0.50658 Alpha virt. eigenvalues -- 0.62355 0.62679 0.69393 0.81385 0.83714 Alpha virt. eigenvalues -- 0.89051 0.96009 1.05915 1.37727 1.50578 Alpha virt. eigenvalues -- 1.51003 1.68172 1.84987 1.93137 2.12612 Alpha virt. eigenvalues -- 2.27903 2.54099 2.65680 2.91070 3.68299 Alpha virt. eigenvalues -- 4.05549 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700032 0.331089 0.331089 0.557346 2 H 0.331089 0.697668 -0.094974 -0.055010 3 H 0.331089 -0.094974 0.697668 -0.055010 4 O 0.557346 -0.055010 -0.055010 7.875572 Mulliken charges: 1 1 C 0.080443 2 H 0.121227 3 H 0.121227 4 O -0.322898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322898 4 O -0.322898 Electronic spatial extent (au): = 60.3146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1867 Tot= 2.1867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4050 YY= -11.5084 ZZ= -11.9276 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2086 YY= 0.1053 ZZ= -0.3140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2466 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9141 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0673 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1919 YYYY= -17.9934 ZZZZ= -44.4035 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7347 XXZZ= -8.9028 YYZZ= -10.1693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.122176999624D+01 E-N=-3.308451952733D+02 KE= 1.134843408015D+02 Symmetry A1 KE= 1.031336396684D+02 Symmetry A2 KE= 4.689170787894D-34 Symmetry B1 KE= 3.635284032998D+00 Symmetry B2 KE= 6.715417100074D+00 B after Tr= 0.002487 0.000000 0.001436 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.11048707 B2=1.11048707 B3=1.20655854 A1=115.24263351 A2=122.37868325 D1=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C1H2O1\SBLOCK\10-Jan-2018\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Formaldehyde\\0,1\C,-0. 0363300181,0.,-0.0209751457\H,0.0097595593,0.,1.0885550667\H,0.9475961 208,0.,-0.5358255071\O,-1.0812403617,0.,-0.6242544139\\Version=EM64L-G 09RevD.01\State=1-A1\HF=-114.5004726\RMSD=4.663e-10\RMSF=5.503e-05\Dip ole=0.7450424,0.,0.4301505\Quadrupole=-0.1554878,0.1551215,0.0003663,0 .,-0.1349736,0.\PG=C02V [C2(C1O1),SGV(H2)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 5.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 14:02:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200386/Gau-31138.chk" ------------ Formaldehyde ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0363300181,0.,-0.0209751457 H,0,0.0097595593,0.,1.0885550667 H,0,0.9475961208,0.,-0.5358255071 O,0,-1.0812403617,0.,-0.6242544139 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2066 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2426 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.3787 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.3787 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036330 0.000000 -0.020975 2 1 0 0.009760 0.000000 1.088555 3 1 0 0.947596 0.000000 -0.535826 4 8 0 -1.081240 0.000000 -0.624254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 C 0.000000 2 H 1.110487 0.000000 3 H 1.110487 1.875673 0.000000 4 O 1.206559 2.030763 2.030763 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.528944 2 1 0 0.000000 0.937837 -1.123624 3 1 0 0.000000 -0.937837 -1.123624 4 8 0 0.000000 0.000000 0.677614 --------------------------------------------------------------------- Rotational constants (GHZ): 285.0675202 38.6336852 34.0227613 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2217699962 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.81D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/200386/Gau-31138.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -114.500472604 A.U. after 1 cycles NFock= 1 Conv=0.19D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1039629. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.73D-15 8.33D-09 XBig12= 1.70D+01 3.15D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 8.33D-09 XBig12= 4.31D+00 8.53D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 8.33D-09 XBig12= 2.76D-02 6.52D-02. 12 vectors produced by pass 3 Test12= 1.73D-15 8.33D-09 XBig12= 5.16D-05 2.68D-03. 12 vectors produced by pass 4 Test12= 1.73D-15 8.33D-09 XBig12= 3.73D-08 5.78D-05. 6 vectors produced by pass 5 Test12= 1.73D-15 8.33D-09 XBig12= 3.59D-11 2.22D-06. 1 vectors produced by pass 6 Test12= 1.73D-15 8.33D-09 XBig12= 4.41D-14 8.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 13.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16977 -10.28910 -1.06082 -0.63755 -0.49531 Alpha occ. eigenvalues -- -0.44955 -0.39918 -0.26850 Alpha virt. eigenvalues -- -0.04213 0.10123 0.18201 0.21874 0.50658 Alpha virt. eigenvalues -- 0.62355 0.62679 0.69393 0.81385 0.83714 Alpha virt. eigenvalues -- 0.89051 0.96009 1.05915 1.37727 1.50578 Alpha virt. eigenvalues -- 1.51003 1.68172 1.84987 1.93137 2.12612 Alpha virt. eigenvalues -- 2.27903 2.54099 2.65680 2.91070 3.68299 Alpha virt. eigenvalues -- 4.05549 Condensed to atoms (all electrons): 1 2 3 4 1 C 4.700032 0.331089 0.331089 0.557346 2 H 0.331089 0.697668 -0.094974 -0.055010 3 H 0.331089 -0.094974 0.697668 -0.055010 4 O 0.557346 -0.055010 -0.055010 7.875572 Mulliken charges: 1 1 C 0.080443 2 H 0.121227 3 H 0.121227 4 O -0.322898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322898 4 O -0.322898 APT charges: 1 1 C 0.684702 2 H -0.075207 3 H -0.075207 4 O -0.534288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.534288 4 O -0.534288 Electronic spatial extent (au): = 60.3146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1867 Tot= 2.1867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4050 YY= -11.5084 ZZ= -11.9276 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2086 YY= 0.1053 ZZ= -0.3140 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2466 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9141 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0673 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1919 YYYY= -17.9934 ZZZZ= -44.4035 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7347 XXZZ= -8.9028 YYZZ= -10.1693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.122176999624D+01 E-N=-3.308451952270D+02 KE= 1.134843407801D+02 Symmetry A1 KE= 1.031336396637D+02 Symmetry A2 KE= 1.661109942523D-33 Symmetry B1 KE= 3.635284022898D+00 Symmetry B2 KE= 6.715417093541D+00 Exact polarizability: 6.762 0.000 14.128 0.000 0.000 18.364 Approx polarizability: 8.961 0.000 16.849 0.000 0.000 30.947 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 0.0013 0.0014 5.4124 11.2965 12.9718 Low frequencies --- 1198.4717 1279.5916 1563.0226 Diagonal vibrational polarizability: 0.0271615 0.7099994 1.0241430 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 B2 A1 Frequencies -- 1198.4717 1279.5915 1563.0226 Red. masses -- 1.3702 1.3419 1.1279 Frc consts -- 1.1596 1.2945 1.6236 IR Inten -- 1.4497 12.5881 6.4568 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.02 2 1 -0.70 0.00 0.00 0.00 -0.25 -0.65 0.00 0.35 0.61 3 1 -0.70 0.00 0.00 0.00 -0.25 0.65 0.00 -0.35 0.61 4 8 -0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.09 4 5 6 A1 A1 B2 Frequencies -- 1849.5832 2916.9910 2968.0186 Red. masses -- 6.5257 1.0447 1.1221 Frc consts -- 13.1531 5.2372 5.8238 IR Inten -- 98.6637 55.9244 164.6862 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.55 0.00 0.00 0.06 0.00 0.10 0.00 2 1 0.00 -0.46 -0.26 0.00 0.61 -0.35 0.00 -0.60 0.37 3 1 0.00 0.46 -0.26 0.00 -0.61 -0.35 0.00 -0.60 -0.37 4 8 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 30.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.330925 46.714187 53.045113 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 13.68107 1.85412 1.63283 Rotational constants (GHZ): 285.06752 38.63369 34.02276 Zero-point vibrational energy 70434.2 (Joules/Mol) 16.83418 (Kcal/Mol) Vibrational temperatures: 1724.33 1841.04 2248.84 2661.13 4196.89 (Kelvin) 4270.31 Zero-point correction= 0.026827 (Hartree/Particle) Thermal correction to Energy= 0.029693 Thermal correction to Enthalpy= 0.030638 Thermal correction to Gibbs Free Energy= 0.005818 Sum of electronic and zero-point Energies= -114.473646 Sum of electronic and thermal Energies= -114.470779 Sum of electronic and thermal Enthalpies= -114.469835 Sum of electronic and thermal Free Energies= -114.494655 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.633 6.407 52.238 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.130 Rotational 0.889 2.981 16.024 Vibrational 16.855 0.446 0.083 Q Log10(Q) Ln(Q) Total Bot 0.210849D-02 -2.676028 -6.161781 Total V=0 0.460782D+10 9.663496 22.251021 Vib (Bot) 0.460266D-12 -12.336991 -28.406972 Vib (V=0) 0.100585D+01 0.002532 0.005831 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646199D+07 6.810366 15.681448 Rotational 0.708920D+03 2.850597 6.563742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094166 0.000000000 -0.000054367 2 1 -0.000003936 0.000000000 -0.000033546 3 1 -0.000031020 0.000000000 0.000013364 4 8 0.000129123 0.000000000 0.000074549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129123 RMS 0.000055026 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149098 RMS 0.000059182 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30725 R2 0.00691 0.30725 R3 0.03800 0.03800 0.90128 A1 0.00917 0.00917 -0.03592 0.08958 A2 0.00068 -0.00985 0.01796 -0.04479 0.11895 A3 -0.00985 0.00068 0.01796 -0.04479 -0.07416 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.11895 D1 0.00000 0.06120 ITU= 0 Eigenvalues --- 0.06120 0.12987 0.19209 0.30137 0.31145 Eigenvalues --- 0.90848 Angle between quadratic step and forces= 20.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09852 -0.00003 0.00000 -0.00009 -0.00009 2.09843 R2 2.09852 -0.00003 0.00000 -0.00009 -0.00009 2.09843 R3 2.28007 -0.00015 0.00000 -0.00016 -0.00016 2.27991 A1 2.01136 0.00000 0.00000 0.00000 0.00000 2.01136 A2 2.13591 0.00000 0.00000 0.00000 0.00000 2.13591 A3 2.13591 0.00000 0.00000 0.00000 0.00000 2.13591 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.474744D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2066 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 115.2426 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.3787 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.3787 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C1H2O1\SBLOCK\10-Jan-2018\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\ \Formaldehyde\\0,1\C,-0.0363300181,0.,-0.0209751457\H,0.0097595593,0., 1.0885550667\H,0.9475961208,0.,-0.5358255071\O,-1.0812403617,0.,-0.624 2544139\\Version=EM64L-G09RevD.01\State=1-A1\HF=-114.5004726\RMSD=1.87 7e-10\RMSF=5.503e-05\ZeroPoint=0.026827\Thermal=0.0296935\Dipole=0.745 0424,0.,0.4301504\DipoleDeriv=0.9681994,0.,0.0565067,0.,0.1829562,0.,0 .0565067,0.,0.9029511,-0.0105833,0.,0.0129976,0.,0.0651118,0.,0.008110 9,0.,-0.2801505,-0.2036184,0.,0.1195598,0.,0.0651118,0.,0.1244465,0.,- 0.0871153,-0.7539977,0.,-0.1890641,0.,-0.3131797,0.,-0.1890641,0.,-0.5 356853\Polar=17.3050454,0.,6.7623267,1.8345409,0.,15.1867001\PG=C02V [ C2(C1O1),SGV(H2)]\NImag=0\\0.91257124,0.,0.17378957,0.18639774,0.,0.69 733767,-0.06756616,0.,0.01797508,0.06779105,0.,-0.05820720,0.,0.,0.019 49961,0.02280020,0.,-0.27390085,0.00590279,0.,0.30717085,-0.20466097,0 .,0.10195192,0.00309697,0.,0.00178916,0.25243786,0.,-0.05820720,0.,0., 0.01949320,0.,0.,0.01949961,0.09712680,0.,-0.13680605,0.02483538,0.,-0 .01227472,-0.10070310,0.,0.12252404,-0.64034412,0.,-0.30632475,-0.0033 2185,0.,-0.03049215,-0.05087387,0.,-0.02125908,0.69453983,0.,-0.057375 17,0.,0.,0.01921438,0.,0.,0.01921438,0.,0.,0.01894640,-0.30632475,0.,- 0.28663077,-0.04871325,0.,-0.02099528,-0.00303798,0.,0.02655673,0.3580 7597,0.,0.28106932\\0.00009417,0.,0.00005437,0.00000394,0.,0.00003355, 0.00003102,0.,-0.00001336,-0.00012912,0.,-0.00007455\\\@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 14:02:47 2018.